(2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine

C22H23ClF2N6O — CID 118115994

About (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine

(2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine (PubChem CID 118115994) has the molecular formula C22H23ClF2N6O and a molecular weight of 460.92 g/mol. Its IUPAC name is (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine
• PubChem CID: 118115994
• Molecular Formula: C22H23ClF2N6O
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.16
• IUPAC Name: (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine
• SMILES: C[C@@H]1CN(Cc2cnc3c(c2)-c2ncnn2CN3Cc2c(F)cc(Cl)cc2F)C[C@H](C)O1
• InChI: InChI=1S/C22H23ClF2N6O/c1-13-7-29(8-14(2)32-13)9-15-3-17-21(26-6-15)30(12-31-22(17)27-11-28-31)10-18-19(24)4-16(23)5-20(18)25/h3-6,11,13-14H,7-10,12H2,1-2H3/t13-,14+
• InChIKey: MHKYWNQSXRODJB-OKILXGFUSA-N
• XLogP: 3.86
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine?

The IUPAC name of (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine (CID 118115994) is (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine.

What is the SMILES notation for (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine?

The canonical SMILES for (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine is C[C@@H]1CN(Cc2cnc3c(c2)-c2ncnn2CN3Cc2c(F)cc(Cl)cc2F)C[C@H](C)O1.

What is the InChIKey of (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine?

The InChIKey is MHKYWNQSXRODJB-OKILXGFUSA-N. The full InChI is InChI=1S/C22H23ClF2N6O/c1-13-7-29(8-14(2)32-13)9-15-3-17-21(26-6-15)30(12-31-22(17)27-11-28-31)10-18-19(24)4-16(23)5-20(18)25/h3-6,11,13-14H,7-10,12H2,1-2H3/t13-,14+.

What are the key properties of (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine?

(2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine has a molecular weight of 460.92 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 118115994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).